Aurantin b

Details

• Internal ID: b406402b-556d-42a9-b07c-1d2d90765107
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Hydroxyeicosatrienoic acids
• IUPAC Name: (7E,9E,11E)-12-[(1Z,6Z)-16-[(2S,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]oxy-4-hydroxy-3,7,15,19-tetramethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.02,6.012,17]icosa-1,6,18-trien-20-yl]-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid
• SMILES (Canonical): CC1CCC2C(C1OC3C(C(=O)C(C(O3)C)O)O)C=C(C(C4=C5C(C(CC5=C(C(=O)OC(=O)C24)C)O)C)C=CC=CC=C(C)CC(C)CC(C(C)C(=O)O)O)C
• SMILES (Isomeric): C[C@H]1[C@@H](C(=O)[C@@H]([C@H](O1)OC2C(CCC3C2C=C(C(/C/4=C/5\C(C(C\C5=C(\C(=O)OC(=O)C34)/C)O)C)/C=C/C=C/C=C(\C)/CC(C)CC(C(C)C(=O)O)O)C)C)O)O
• InChI: InChI=1S/C44H60O12/c1-20(16-21(2)17-32(45)26(7)41(50)51)12-10-9-11-13-28-23(4)18-31-29(15-14-22(3)40(31)55-44-39(49)38(48)37(47)27(8)54-44)36-35(28)34-25(6)33(46)19-30(34)24(5)42(52)56-43(36)53/h9-13,18,21-22,25-29,31-33,36-37,39-40,44-47,49H,14-17,19H2,1-8H3,(H,50,51)/b10-9+,13-11+,20-12+,30-24-,35-34-/t21?,22?,25?,26?,27-,28?,29?,31?,32?,33?,36?,37-,39-,40?,44+/m0/s1
• InChI Key: MPPYMLNQFAPEHU-WICFQGSQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₀O₁₂
• Molecular Weight: 780.90 g/mol
• Exact Mass: 780.40847734 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 4.50

Synonyms

• (7E,9E,11E)-12-[(1Z,6Z)-16-[(2S,3R,5S,6S)-3,5-Dihydroxy-6-methyl-4-oxooxan-2-yl]oxy-4-hydroxy-3,7,15,19-tetramethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.02,6.012,17]icosa-1,6,18-trien-20-yl]-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid
• (7E,9E,11E)-12-((1Z,6Z)-16-((2S,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl)oxy-4-hydroxy-3,7,15,19-tetramethyl-8,10-dioxo-9-oxatetracyclo(9.9.0.02,6.012,17)icosa-1,6,18-trien-20-yl)-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid
• 97707-52-3
• RefChem:916486
• DTXCID201526439
• 7,9,11-Dodecatrienoic acid, 12-(1-((6-deoxy-beta-D-ribo-hexopyranos-3-ulos-1-yl)oxy)-2,3,4,4a,4b,5,7,9,10,11,12,14a-dodecahydro-10-hydroxy-2,8,11,13-tetramethyl-5,7-dioxo-1H-benzo(6,7)cyclohepta(1,2-c)cyclopent(e)oxocin-12-yl)-3-hydroxy-2,5,7-trimethyl-
• DTXSID901044000
• aurantin b
• CHEBI:223717

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.98%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.11%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.48%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.99%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.37%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.57%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.51%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	90.71%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.25%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.08%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.34%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.47%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	83.91%	91.19%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.15%	98.75%
CHEMBL5028	O14672	ADAM10	82.70%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.79%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.54%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14080749
• LOTUS: LTS0123543
• wikiData: Q77572975